Chemical Components in the PDB

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BI9 : Summary

Code

BI9

One-letter code

X

Molecule name

2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-({5-chloro-2-[(2-methoxy-4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}amino)-N-methylbenzamide
OpenEye OEToolkits 1.5.0 2-[[5-chloro-2-[(2-methoxy-4-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]-N-methyl-benzamide

Formula

C23 H25 Cl N6 O3

Formal charge

0

Molecular weight

468.936 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC)c1ccccc1Nc2nc(ncc2Cl)Nc4c(OC)cc(N3CCOCC3)cc4
SMILES CACTVS 3.341 CNC(=O)c1ccccc1Nc2nc(Nc3ccc(cc3OC)N4CCOCC4)ncc2Cl
SMILES OpenEye OEToolkits 1.5.0 CNC(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCOCC4)Cl
Canonical SMILES CACTVS 3.341 CNC(=O)c1ccccc1Nc2nc(Nc3ccc(cc3OC)N4CCOCC4)ncc2Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 CNC(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCOCC4)Cl

IUPAC InChI

InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)

IUPAC InChI key

UYJNQQDJUOUFQJ-UHFFFAOYSA-N
BI9

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned